2-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]-N,N-dimethylethanamine

C33H34FN9O2 — CID 136937449

IUPAC2-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cc(F)cc(-c2ccnc3nc(-c4n[nH]c5cnc(-c6cncc(OCCN7CCCC7)c6)cc45)[nH]c23)c1
InChIInChI=1S/C33H34FN9O2/c1-42(2)9-11-44-24-14-21(13-23(34)16-24)26-5-6-36-32-30(26)38-33(39-32)31-27-17-28(37-20-29(27)40-41-31)22-15-25(19-35-18-22)45-12-10-43-7-3-4-8-43/h5-6,13-20H,3-4,7-12H2,1-2H3,(H,40,41)(H,36,38,39)
InChIKeyYOJAYFXWMZXTAP-UHFFFAOYSA-N
MW607.69 g/mol
LogP5.18
Rot. Bonds11

About 2-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]-N,N-dimethylethanamine

2-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]-N,N-dimethylethanamine (PubChem CID 136937449) has the molecular formula C33H34FN9O2 and a molecular weight of 607.69 g/mol. Its IUPAC name is 2-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]-N,N-dimethylethanamine
PubChem CID136937449
Molecular FormulaC33H34FN9O2
Molecular Weight607.69 g/mol
Exact Mass607.28
IUPAC Name2-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cc(F)cc(-c2ccnc3nc(-c4n[nH]c5cnc(-c6cncc(OCCN7CCCC7)c6)cc45)[nH]c23)c1
InChIInChI=1S/C33H34FN9O2/c1-42(2)9-11-44-24-14-21(13-23(34)16-24)26-5-6-36-32-30(26)38-33(39-32)31-27-17-28(37-20-29(27)40-41-31)22-15-25(19-35-18-22)45-12-10-43-7-3-4-8-43/h5-6,13-20H,3-4,7-12H2,1-2H3,(H,40,41)(H,36,38,39)
InChIKeyYOJAYFXWMZXTAP-UHFFFAOYSA-N
XLogP5.18
TPSA120.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.69
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]-N,N-dimethylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]-N,N-dimethylethanamine (CID 136937449) is 2-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]-N,N-dimethylethanamine is CN(C)CCOc1cc(F)cc(-c2ccnc3nc(-c4n[nH]c5cnc(-c6cncc(OCCN7CCCC7)c6)cc45)[nH]c23)c1.
What is the InChIKey of 2-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]-N,N-dimethylethanamine?
The InChIKey is YOJAYFXWMZXTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN9O2/c1-42(2)9-11-44-24-14-21(13-23(34)16-24)26-5-6-36-32-30(26)38-33(39-32)31-27-17-28(37-20-29(27)40-41-31)22-15-25(19-35-18-22)45-12-10-43-7-3-4-8-43/h5-6,13-20H,3-4,7-12H2,1-2H3,(H,40,41)(H,36,38,39).
What are the key properties of 2-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]-N,N-dimethylethanamine?
2-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 607.69 g/mol, XLogP of 5.18, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 136937449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).